Sciweavers

2 search results - page 1 / 1
» A space-time-ensemble parallel nudged elastic band algorithm...
Sort
View
CPHYSICS
2008
106views more  CPHYSICS 2008»
13 years 3 months ago
A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
A scalable parallel algorithm has been designed to study long-time dynamics of many-atom systems based on the nudged elastic band method, which performs mutually constrained molec...
Aiichiro Nakano
CCGRID
2009
IEEE
13 years 7 months ago
The Grid Enablement and Sustainable Simulation of Multiscale Physics Applications
The understanding of H diffusion in materials is pivotal to designing suitable processes. Though a nudged elastic band (NEB)+molecular dynamics (MD)/quantum mechanics (QM) algori...
Yingwen Song, Yoshio Tanaka, Hiroshi Takemiya, Aii...